N-[(3R,4S)-4-cyclopropyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 484630
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(N2C[C@@H]([C@@H](NC(=O)C3CCOCC3)C2)C2CC2)nc(cc(n1)C)NC
• Canonical SMILES: CNc1cc(C)nc(n1)N1C[C@@H]([C@H](C1)NC(=O)C1CCOCC1)C1CC1
• InChI: InChI=1S/C19H29N5O2/c1-12-9-17(20-2)23-19(21-12)24-10-15(13-3-4-13)16(11-24)22-18(25)14-5-7-26-8-6-14/h9,13-16H,3-8,10-11H2,1-2H3,(H,22,25)(H,20,21,23)/t15-,16+/m1/s1
• InChIKey: CIIXJKPWAVCZTE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]oxane-4-carboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[4-methyl-6-(methylamino)-2-pyrimidinyl]-3-pyrrolidinyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.310415
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.60319763
• LogD (pH = 7.4): 0.65642506
• Log P: 1.173427
• 摩尔折射率: 102.6704 cm^3
• 极化性: 38.098053 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.75
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5