1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}cyclopropan-1-amine

• ChemBase编号: 835381
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(nc(nc(c1)C1CN(C(=O)C2(CC2)N)CCC1)C)N1CCCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)C(=O)C1(N)CC1
• InChI: InChI=1S/C18H27N5O/c1-13-20-15(11-16(21-13)22-8-2-3-9-22)14-5-4-10-23(12-14)17(24)18(19)6-7-18/h11,14H,2-10,12,19H2,1H3
• InChIKey: DIQWUAFBFQJBDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}cyclopropan-1-amine
• IUPAC传统名: 1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}cyclopropan-1-amine
• 别名: 1-({3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6318451
• LogD (pH = 7.4): 0.4723533
• Log P: 1.4019551
• 摩尔折射率: 94.6755 cm^3
• 极化性: 35.929943 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.02
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3