2-cyclopropyl-4-methyl-N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 779112
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CC(=O)NC)C(C)C)c(nc(nc1)C1CC1)C
• Canonical SMILES: CNC(=O)CN1C[C@@H]([C@H](C1)NC(=O)c1cnc(nc1C)C1CC1)C(C)C
• InChI: InChI=1S/C19H29N5O2/c1-11(2)15-8-24(10-17(25)20-4)9-16(15)23-19(26)14-7-21-18(13-5-6-13)22-12(14)3/h7,11,13,15-16H,5-6,8-10H2,1-4H3,(H,20,25)(H,23,26)/t15-,16+/m1/s1
• InChIKey: LTHXKGZPHLCIQE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-methyl-N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[(3R,4S)-4-isopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-{(3R*,4S*)-4-isopropyl-1-[2-(methylamino)-2-oxoethyl]-3-pyrrolidinyl}-4-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.633681
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0383195
• LogD (pH = 7.4): 0.42674515
• Log P: 0.62256116
• 摩尔折射率: 100.2677 cm^3
• 极化性: 38.299423 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.55
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6