(3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-amine

• ChemBase编号: 727839
• 分子式: C18H29N5
• 平均质量: 315.45636
• 单一同位素质量: 315.24229595
• SMILES: n1c(nc(cc1N1C[C@@H]([C@H](C1)N(C)C)C1CC1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C18H29N5/c1-13-10-17(20-18(19-13)22-8-4-5-9-22)23-11-15(14-6-7-14)16(12-23)21(2)3/h10,14-16H,4-9,11-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: SNWPXIVJZKCEFW-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-N,N-dimethyl-1-[6-methyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.246907
• LogD (pH = 7.4): 0.4422596
• Log P: 2.7902663
• 摩尔折射率: 96.321 cm^3
• 极化性: 35.856606 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.94
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4