N-[(3R,4S)-4-cyclopropyl-1-(2,6-diaminopyrimidin-4-yl)pyrrolidin-3-yl]-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 442022
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: N1(c2nc(nc(c2)N)N)C[C@@H]([C@H](C1)NC(=O)CN1CCCC1)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)c1cc(N)nc(n1)N)CN1CCCC1
• InChI: InChI=1S/C17H27N7O/c18-14-7-15(22-17(19)21-14)24-8-12(11-3-4-11)13(9-24)20-16(25)10-23-5-1-2-6-23/h7,11-13H,1-6,8-10H2,(H,20,25)(H4,18,19,21,22)/t12-,13+/m1/s1
• InChIKey: VYEGVTHYXPINDK-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2,6-diaminopyrimidin-4-yl)pyrrolidin-3-yl]-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2,6-diaminopyrimidin-4-yl)pyrrolidin-3-yl]-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2,6-diamino-4-pyrimidinyl)-3-pyrrolidinyl]-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.109384
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.2377644
• LogD (pH = 7.4): -0.25234118
• Log P: 0.38217452
• 摩尔折射率: 99.8187 cm^3
• 极化性: 36.46416 Å^3
• 极化表面积: 113.4 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: 3
• Log P: 1.43
• LOG S: -2.94
• 极化表面积: 113.4 Å^2
• 可自由旋转的化学键: 5